2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 263577
• Molecular Formular: C9H6ClNO2S2
• Molecular Mass: 259.73244
• Monoisotopic Mass: 258.95284812
• SMILES: c1(nc(CC(=O)O)cs1)c1sc(cc1)Cl
• Canonical SMILES: OC(=O)Cc1csc(n1)c1ccc(s1)Cl
• InChI: InChI=1S/C9H6ClNO2S2/c10-7-2-1-6(15-7)9-11-5(4-14-9)3-8(12)13/h1-2,4H,3H2,(H,12,13)
• InChIKey: VDXCPXOXILZYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD11102968
• PubChem SID: 164319487
• PubChem CID: 43140198

CALCULATED PROPERTIES

• Acid pKa: 3.8327053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.550594
• LogD (pH = 7.4): -0.022546183
• Log P: 3.227596
• Molar Refractivity: 68.1582 cm^3
• Polarizability: 23.319832 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 2.481

Product Information

• Purity: 95%